高等学校化学学报

高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (3): 431.

• 论文 • 上一篇    下一篇

聚磷链和聚氮链的自洽场晶体轨道研究

李成1, 黄元河1, 刘若庄1, 刘华2, 张金安3   

  1. 1. 北京师范大学化学系, 北京 100875;
    2. 河北建筑科技学院, 邯郸 056038;
    3. 大庆职工大学化工系, 大庆 163255
  • 收稿日期:1999-01-15 出版日期:2000-03-24 发布日期:2000-03-24
  • 通讯作者: 黄元河(1954年出生),博士,教授,从事固体量子化学研究.
  • 基金资助:

    国家自然科学基金(批准号:29873007)

Self-consistent Crystal Orbital Study on Polyphosphorus and Polynitrogen Chains

LI Cheng1, HUANG Yuan-He1, LIU Ruo-Zhuang1, LIU Hua2, ZHANG Jin-An3   

  1. 1. Department of Chemistry, Beijing Normal University, Beijing 100875, China;
    2. Hebei Building Science and Technology Institute, Handan 056038, China;
    3. Departmentof Chemical Engineering Daqing Workers University, Daqing 163225, China
  • Received:1999-01-15 Online:2000-03-24 Published:2000-03-24

PDF (PC)

被引次数

2

摘要： 利用自治场全略微分重叠晶体轨道方法(SCFCNDO/2-CO)对聚磷链和聚氮链的各种可能构型的稳定性、能带结构和电子特性进行了研究.结果表明,本征聚磷链为半导体,而本征聚氮链为绝缘体.

关键词: 聚磷链, 聚氮链, 自治场晶体轨道, 电子结构

Abstract: SCF-CNDO/2-COmethod is used to study the band structures and electronic properties of one dimensional polyphosphorus and polynitrogen chains(including the corresponding protonated chains). The polyphosphorus chains are expected to be semiconductors, but insulators for the polynitrogen chains. This prospect can not be changed by means of protonation for the corresponding chains. Since the lowest unoccupied bandwidth(LUBW) is much wider than the highest occupied bandwidth(HOBW) for the polyphosphorus chain, the mobility of electrons in LUband is much higher than that of holes in HOband. The conduction of the polyphosphorus chain should mainly depend on the conducting electrons in LUband. From a view of semiconductor materials, the polyphosphorus chain is favorable to form n type semiconductor with doping of donators.

Key words: Polyphosphorus chain, Polynitrogen chain, Self-consistent crystal orbital, Electronic structure

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